(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide

C11H13N5S — CID 172977634

IUPAC(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(SCC)cc1
InChIInChI=1S/C11H13N5S/c1-2-17-9-5-3-8(4-6-9)15-16-10(7-12)11(13)14/h3-6,15H,2H2,1H3,(H3,13,14)/b16-10+
InChIKeyVZTJFRPWMGKUHE-MHWRWJLKSA-N
MW247.33 g/mol
LogP2.03
Rot. Bonds5

About (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977634) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172977634
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(SCC)cc1
InChIInChI=1S/C11H13N5S/c1-2-17-9-5-3-8(4-6-9)15-16-10(7-12)11(13)14/h3-6,15H,2H2,1H3,(H3,13,14)/b16-10+
InChIKeyVZTJFRPWMGKUHE-MHWRWJLKSA-N
XLogP2.03
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide (CID 172977634) is (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(SCC)cc1.
What is the InChIKey of (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is VZTJFRPWMGKUHE-MHWRWJLKSA-N. The full InChI is InChI=1S/C11H13N5S/c1-2-17-9-5-3-8(4-6-9)15-16-10(7-12)11(13)14/h3-6,15H,2H2,1H3,(H3,13,14)/b16-10+.
What are the key properties of (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 247.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).